
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp21.ch.
                 Created on  5/28/12 at 13: 7: 4 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -366.7851496     RMS force=    0.8055963618E-06
 OPTIM> Final energy  =    -391.6057956     RMS force=    0.8782856708E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      934.5548884    
 Double-ended search iterations= 879 RMS= 12.9081 Dev= 2.09% S= 194.41 time= 19.29
 Following    4 images are candidates for TS:    2    4    6   10  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):        146
 Converged to TS (number of iterations):        104
 Converged to TS (number of iterations):        200
 DNEB run yielded 4 true transition state(s) time=  43.98
 tryconnect> Transition state with energy      2104.426102     ignored

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     908 steps. Energy=    -387.6366015       time=       2.06
 Minus side of path:                    1068 steps. Energy=    -390.3775656       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6366015 0.93964         -386.6969633  3.6806         -390.3775656  12.975  12.433   5.316  27.274
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     946 steps. Energy=    -384.1544409       time=       2.16
 Minus side of path:                     960 steps. Energy=    -384.1544409       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1544409  9.4464         -374.7080178  9.4464         -384.1544409  22.229   3.051  72.350   2.004
        *NEW* (Placed in 5)                                     Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     901 steps. Energy=    -385.5279592       time=       2.03
 Minus side of path:                     935 steps. Energy=    -385.0957761       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5279592  1.6501         -383.8778683  1.2179         -385.0957761   3.173   2.876  34.570   4.194
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.14521E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.99     4     3       23.29     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 4_U using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 525 RMS= 0.1244 Dev= 5.52% S= 81.07 time= 10.12
 Following    3 images are candidates for TS:    5    9   13  
 Converged to TS (number of iterations):        215
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time=  50.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1619 steps. Energy=    -384.0998987       time=       8.96
 Minus side of path:                    1081 steps. Energy=    -385.5569269       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0998987  3.1213         -380.9785524  4.5784         -385.5569269  50.931  33.871   2.132  68.000
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     980 steps. Energy=    -387.2800110       time=       3.43
 Minus side of path:                     981 steps. Energy=    -386.3906059       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2800110  1.1577         -386.1223413 0.26826         -386.3906059  21.511  21.064   2.987  48.536
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.2707 Dev= 3.26% S= 27.53 time= 1.77
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.32

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     930 steps. Energy=    -366.7851496       time=       3.23
 Minus side of path:                     964 steps. Energy=    -369.6271347       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496 0.64321         -366.1419413  3.4852         -369.6271347   8.600   7.817  27.015   5.367
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     54694.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.66    11    10       29.57     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 11_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.3101 Dev= 0.99% S= 37.94 time= 3.78
 Following    2 images are candidates for TS:    1    6  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  39.56

 tryconnect> 280-iteration DNEB run for minima 1_S and 10_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 280 RMS= 0.4566 Dev= 2.35% S= 32.98 time= 3.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=  18.52

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     959 steps. Energy=    -366.7851496       time=       2.56
 Minus side of path:                    1127 steps. Energy=    -373.4028417       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496 0.31915         -366.4659970  6.9368         -373.4028417  27.734  26.671   2.568  56.465
        Known (#1)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     84451.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.66    11    10       22.51     4     3       24.86    13 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 11_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.1809 Dev= 3.93% S= 49.28 time= 24.07
 Following    4 images are candidates for TS:    1    5   13   18  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        231
 Converged to TS (number of iterations):        177
 Converged to TS (number of iterations):        130
 Converged to TS (number of iterations):         50
 DNEB run yielded 4 true transition state(s) time=  65.84

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     955 steps. Energy=    -389.5160515       time=       2.90
 Minus side of path:                    1002 steps. Energy=    -391.6057956       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5160515 0.74157         -388.7744790  2.8313         -391.6057956  29.500  28.334   5.082  28.532
        *NEW* (Placed in 14)                                    Known (#2)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1209 steps. Energy=    -393.7072553       time=       4.95
 Minus side of path:                     979 steps. Energy=    -391.2104808       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7072553  6.1123         -387.5949950  3.6155         -391.2104808  47.708  31.030  10.034  14.451
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1029 steps. Energy=    -394.7148112       time=       3.22
 Minus side of path:                    1618 steps. Energy=    -394.2271397       time=       6.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7148112  6.9540         -387.7608445  6.4663         -394.2271397  51.511  38.430   2.799  51.807
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    2047 steps. Energy=    -394.2271397       time=      11.28
 Minus side of path:                    1074 steps. Energy=    -387.2104020       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.2271397  10.629         -383.5983103  3.6121         -387.2104020  59.258  46.654   2.173  66.736
        Known (#18)                                             *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 4_U and 10_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.2802 Dev= 0.81% S= 23.30 time= 1.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   8.50

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     958 steps. Energy=    -387.4350069       time=       3.25
 Minus side of path:                     957 steps. Energy=    -388.3536924       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4350069 0.23906         -387.1959484  1.1577         -388.3536924  14.746  12.130   3.420  42.397
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_U and 13_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 982 RMS= 162.0343 Dev= 0.09% S= 25.19 time= 10.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  12.71

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     932 steps. Energy=    -385.0142623       time=       3.19
 Minus side of path:                     912 steps. Energy=    -387.4215926       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0142623 0.91384         -384.1004179  3.3212         -387.4215926   8.733   7.812  27.555   5.262
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 23 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      6 missing connections, weight=     38980.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.79    15    15       29.45    11    10        7.05    20    21       16.94     4     3       16.52    22    22       14.80    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4116 Dev= 0.40% S= 8.02 time= 0.20
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.95

 tryconnect> 280-iteration DNEB run for minima 11_U and 15_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.1804 Dev= 1.72% S= 33.61 time= 2.89
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     901 steps. Energy=    -394.5373537       time=       1.99
 Minus side of path:                     902 steps. Energy=    -394.5947680       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5373537 0.31807E-01     -394.5055470 0.89221E-01     -394.5947680   1.113   1.109  40.566   3.574
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 20_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0608 Dev= 0.05% S= 7.06 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     920 steps. Energy=    -387.2800110       time=       2.08
 Minus side of path:                     928 steps. Energy=    -387.4350069       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2800110 0.27249E-01     -387.2527622 0.18224         -387.4350069   7.084   7.054   3.840  37.761
        Known (#10)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 4_U and 21_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.0604 Dev= 0.30% S= 17.33 time= 1.21
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1053 steps. Energy=    -390.2779253       time=       2.64
 Minus side of path:                     899 steps. Energy=    -388.3536924       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2779253  1.9423         -388.3356433 0.18049E-01     -388.3536924  12.185  11.506   2.743  52.858
        *NEW* (Placed in 26)                                    Known (#21)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 22_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.4963 Dev= 0.35% S= 17.46 time= 0.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        221
 DNEB run yielded 1 true transition state(s) time=  17.81

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     939 steps. Energy=    -384.7129360       time=       2.17
 Minus side of path:                     977 steps. Energy=    -385.0142623       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7129360 0.76775         -383.9451896  1.0691         -385.0142623  14.769  11.037   2.329  62.252
        *NEW* (Placed in 27)                                    Known (#22)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 13_S and 22_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.6463 Dev= 0.63% S= 16.19 time= 0.82
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     930 steps. Energy=    -372.6438393       time=       2.18
 Minus side of path:                     942 steps. Energy=    -373.4028417       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.6438393 0.13860         -372.5052403 0.89760         -373.4028417  12.477  11.211   4.437  32.677
        *NEW* (Placed in 28)                                    Known (#13)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 28 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      5 missing connections, weight=     30740.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.09    25    24       29.38    11    26       12.09     4     3       10.60    27    22       11.20    28 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 25_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2999 Dev= 0.12% S= 10.78 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        233
 DNEB run yielded 1 true transition state(s) time=  21.37
 isnewts> transition state is the same as number        8 energy=     -388.7744789807
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1016 steps. Energy=    -391.6057956       time=       2.45
 Minus side of path:                     920 steps. Energy=    -389.5160515       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6057956  2.8313         -388.7744790 0.74157         -389.5160515  29.501  28.337   5.052  28.703
        Known (#2)                                              Known (#14)
 Alternative path found between members of the F set.

 tryconnect> 280-iteration DNEB run for minima 11_U and 24_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.1636 Dev= 0.72% S= 32.74 time= 2.89
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   9.19

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     959 steps. Energy=    -391.1774795       time=       2.23
 Minus side of path:                     913 steps. Energy=    -391.1162881       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1774795 0.91617E-01     -391.0858627 0.30425E-01     -391.1162881   1.119   1.115  41.217   3.518
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 26_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0027 Dev= 0.20% S= 12.34 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.24

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     888 steps. Energy=    -390.3002659       time=       1.97
 Minus side of path:                     912 steps. Energy=    -390.3775656       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3002659 0.48782E-03     -390.2997780 0.77788E-01     -390.3775656   5.258   5.240   4.426  32.759
        *NEW* (Placed in 31)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 27_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.2903 Dev= 0.92% S= 11.34 time= 0.45
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.92

 tryconnect> 105-iteration DNEB run for minima 22_U and 28_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 2.0678 Dev= 2.04% S= 12.25 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.07

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     960 steps. Energy=    -372.6438393       time=       2.28
 Minus side of path:                    1191 steps. Energy=    -384.9470460       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.6438393  2.0309         -370.6129345  14.334         -384.9470460  25.514  14.963   4.733  30.634
        Known (#28)                                             *NEW* (Placed in 32)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 32 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      5 missing connections, weight=     32794.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.09    24    25       29.67    11    26        8.43    31     3       10.60    27    23       13.87    28 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 24_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.2158 Dev= 0.40% S= 10.81 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        239
 DNEB run yielded 1 true transition state(s) time=  20.58
 isnewts> transition state is the same as number        8 energy=     -388.7744789807
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 280-iteration DNEB run for minima 11_U and 25_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.1433 Dev= 0.70% S= 33.01 time= 2.88
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.36

 tryconnect> 70-iteration DNEB run for minima 26_U and 31_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1587 Dev= 0.27% S= 8.51 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.33

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     945 steps. Energy=    -390.2779253       time=       2.24
 Minus side of path:                    1023 steps. Energy=    -390.3002659       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2779253 0.70074E-02     -390.2709179 0.29348E-01     -390.3002659   8.816   8.428  13.586  10.673
        Known (#26)                                             Known (#31)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 3_U and 27_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0363 Dev= 4.80% S= 18.35 time= 25.34
 Following    3 images are candidates for TS:    1   12   22  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         26
 DNEB run yielded 3 true transition state(s) time=   9.24

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     948 steps. Energy=    -387.6366015       time=       2.19
 Minus side of path:                     959 steps. Energy=    -389.5350036       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6366015 0.32141         -387.3151896  2.2198         -389.5350036   5.547   5.265  13.111  11.059
        Known (#3)                                              *NEW* (Placed in 33)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     962 steps. Energy=    -389.5350036       time=       2.25
 Minus side of path:                     955 steps. Energy=    -388.5778449       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5350036  3.2904         -386.2446080  2.3332         -388.5778449   6.109   5.282  38.318   3.784
        Known (#33)                                             *NEW* (Placed in 34)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     936 steps. Energy=    -384.7129360       time=       2.16
 Minus side of path:                     933 steps. Energy=    -386.9549270       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7129360 0.94498         -383.7679535  3.1870         -386.9549270   9.007   8.215  27.352   5.301
        Known (#27)                                             *NEW* (Placed in 35)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 23_U and 28_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.4624 Dev= 1.28% S= 15.69 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.49

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     975 steps. Energy=    -374.9970296       time=       2.34
 Minus side of path:                    1236 steps. Energy=    -387.4215926       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.9970296  1.9220         -373.0750686  14.347         -387.4215926  23.436  11.304   4.899  29.595
        *NEW* (Placed in 36)                                    Known (#23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 36 minima and 27 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      4 missing connections, weight=     47010.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.23    17    17       34.28    11    34        6.37    27    36        7.42    28 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 17_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1593 Dev= 2.50% S= 19.33 time= 1.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     946 steps. Energy=    -391.9985876       time=       2.17
 Minus side of path:                     970 steps. Energy=    -391.6057956       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985876  1.4377         -390.5608889  1.0449         -391.6057956  15.131  14.948   2.456  59.039
        *NEW* (Placed in 37)                                    Known (#2)
 Unconnected minimum 37 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 11_U and 17_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 350 RMS= 0.1419 Dev= 1.35% S= 40.46 time= 4.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=   8.98
 isnewts> transition state is the same as number       10 energy=     -387.7608444797
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1042 steps. Energy=    -394.7148112       time=       2.52
 Minus side of path:                    1641 steps. Energy=    -394.2271397       time=       5.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7148112  6.9540         -387.7608445  6.4663         -394.2271397  51.512  38.448   2.790  51.971
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 27_U and 34_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3601 Dev= 0.52% S= 6.53 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     942 steps. Energy=    -388.5778449       time=       2.17
 Minus side of path:                     958 steps. Energy=    -386.9549270       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5778449  3.5211         -385.0567623  1.8982         -386.9549270  14.396  12.853  18.768   7.726
        Known (#34)                                             Known (#35)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 28_S and 36_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4094 Dev= 0.26% S= 7.70 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.08

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     972 steps. Energy=    -374.9970296       time=       2.32
 Minus side of path:                     962 steps. Energy=    -372.6438393       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.9970296  3.1685         -371.8284888 0.81535         -372.6438393   7.877   7.423  25.890   5.601
        Known (#36)                                             Known (#28)
 Unconnected minimum 36 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 37 minima and 31 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     41924.    
 decide> The unconnected minima in the chain and their distances are:
    37       34.74    11 
 

 tryconnect> 350-iteration DNEB run for minima 11_S and 37_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 350 RMS= 0.1301 Dev= 2.70% S= 44.70 time= 4.51
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        126
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=  13.18

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1047 steps. Energy=    -394.6547802       time=       2.54
 Minus side of path:                    1622 steps. Energy=    -394.1681260       time=       5.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6547802  6.9533         -387.7014955  6.4666         -394.1681260  51.442  38.416   2.795  51.870
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     959 steps. Energy=    -391.3072276       time=       2.22
 Minus side of path:                     987 steps. Energy=    -390.9884316       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3072276  1.4426         -389.8646241  1.1238         -390.9884316  16.949  16.530   2.501  57.966
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 41 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      2 missing connections, weight=     28068.    
 decide> The unconnected minima in the chain and their distances are:
    37        4.02    40    41       30.37    11 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 40_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1294 Dev= 0.25% S= 4.08 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     937 steps. Energy=    -391.9985876       time=       2.14
 Minus side of path:                     964 steps. Energy=    -391.3072276       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985876 0.95677         -391.0418141 0.26541         -391.3072276   4.173   4.022  10.436  13.895
        Known (#37)                                             Known (#40)
 Unconnected minimum 40 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 11_S and 41_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 315 RMS= 0.1095 Dev= 1.56% S= 37.19 time= 3.65
 Following    2 images are candidates for TS:    4    9  
 Failed to converge to TS (number of iterations):        251
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  24.64

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     929 steps. Energy=    -390.8816758       time=       2.10
 Minus side of path:                     966 steps. Energy=    -390.9884316       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8816758  1.5620         -389.3196508  1.6688         -390.9884316  10.544   9.364   6.479  22.378
        *NEW* (Placed in 42)                                    Known (#41)
 Unconnected minimum 42 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 42 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     26035.    
 decide> The unconnected minima in the chain and their distances are:
    42       29.64    11 
 

 tryconnect> 280-iteration DNEB run for minima 11_S and 42_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 280 RMS= 0.1356 Dev= 0.85% S= 35.68 time= 2.91
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  10.25
 isnewts> transition state is the same as number       14 energy=     -394.5055469707
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       35 energy=     -389.3196507904
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     919 steps. Energy=    -394.5947680       time=       2.04
 Minus side of path:                     915 steps. Energy=    -394.5373537       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5947680 0.89221E-01     -394.5055470 0.31807E-01     -394.5373537   1.113   1.109  40.565   3.574
        Known (#25)                                             Known (#24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     957 steps. Energy=    -390.9884316       time=       2.19
 Minus side of path:                     948 steps. Energy=    -390.8816758       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9884316  1.6688         -389.3196508  1.5620         -390.8816758  10.544   9.364   6.480  22.378
        Known (#41)                                             Known (#42)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 42 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      3 missing connections, weight=     40122.    
 decide> The unconnected minima in the chain and their distances are:
    40        7.28    17    18        1.11    39    38       34.12    11 
 

 tryconnect> 70-iteration DNEB run for minima 17_U and 40_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2903 Dev= 1.33% S= 7.78 time= 0.20
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.92

 tryconnect> 70-iteration DNEB run for minima 18_U and 39_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0165 Dev= 0.24% S= 1.12 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.32

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     909 steps. Energy=    -394.1681260       time=       2.02
 Minus side of path:                     932 steps. Energy=    -394.2271397       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1681260 0.31160E-01     -394.1369659 0.90174E-01     -394.2271397   1.117   1.113  40.653   3.567
        Known (#39)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 11_S and 38_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 350 RMS= 0.2862 Dev= 2.02% S= 39.94 time= 4.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=   9.12
 isnewts> transition state is the same as number       32 energy=     -387.7014955197
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 39 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1041 steps. Energy=    -394.6547802       time=       2.52
 Minus side of path:                    1627 steps. Energy=    -394.1681260       time=       5.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6547802  6.9533         -387.7014955  6.4666         -394.1681260  51.434  38.432   2.788  52.017
        Known (#38)                                             Known (#39)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 42 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     41311.    
 decide> The unconnected minima in the chain and their distances are:
    40       34.57    11 
 

 tryconnect> 350-iteration DNEB run for minima 11_S and 40_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 350 RMS= 0.2298 Dev= 1.91% S= 43.38 time= 4.52
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         75
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  23.48
 isnewts> transition state is the same as number       14 energy=     -394.5055469707
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 42 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      2 missing connections, weight=     47640.    
 decide> The unconnected minima in the chain and their distances are:
    40        7.34    38    19       36.15    11 
 

 tryconnect> 70-iteration DNEB run for minima 38_U and 40_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.0630 Dev= 0.84% S= 7.99 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     947 steps. Energy=    -394.6547802       time=       2.16
 Minus side of path:                     926 steps. Energy=    -394.7148112       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6547802 0.31330E-01     -394.6234500 0.91361E-01     -394.7148112   1.148   1.144  40.580   3.573
        Known (#38)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 11_S and 19_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0410 Dev= 0.38% S= 37.78 time= 4.64
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  11.60

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     950 steps. Energy=    -386.4682863       time=       2.14
 Minus side of path:                    1046 steps. Energy=    -387.5392732       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4682863 0.29048E-01     -386.4392379  1.1000         -387.5392732  18.428  16.840   2.945  49.231
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     947 steps. Energy=    -387.2203353       time=       2.16
 Minus side of path:                     992 steps. Energy=    -387.5392732       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2203353 0.27135         -386.9489896 0.59028         -387.5392732  22.229  20.500   3.048  47.576
        *NEW* (Placed in 45)                                    Known (#44)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 45 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      3 missing connections, weight=     942.58    
 decide> The unconnected minima in the chain and their distances are:
    37        8.42    17    19        2.79    45    43        6.86    11 
 

 tryconnect> 70-iteration DNEB run for minima 17_U and 37_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2728 Dev= 1.10% S= 8.91 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        212
 DNEB run yielded 1 true transition state(s) time=  22.17

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     929 steps. Energy=    -391.9985876       time=       2.10
 Minus side of path:                     911 steps. Energy=    -389.8037341       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985876  3.3261         -388.6724398  1.1313         -389.8037341  30.832  28.004  14.297  10.142
        Known (#37)                                             *NEW* (Placed in 46)
 Unconnected minimum 46 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 19_U and 45_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0182 Dev= 0.03% S= 2.80 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     962 steps. Energy=    -387.2166858       time=       2.21
 Minus side of path:                     948 steps. Energy=    -387.2104020       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2166858 0.34924E-01     -387.1817622 0.28640E-01     -387.2104020   2.428   2.416   2.669  54.332
        *NEW* (Placed in 47)                                    Known (#19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 43_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0163 Dev= 0.01% S= 6.86 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   5.44
 isnewts> transition state is the same as number        5 energy=     -386.1223412975
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 45 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     997 steps. Energy=    -386.3906059       time=       2.30
 Minus side of path:                     983 steps. Energy=    -387.2800110       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3906059 0.26826         -386.1223413  1.1577         -387.2800110  21.511  21.064   2.988  48.530
        Known (#11)                                             Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 47 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      3 missing connections, weight=     1258.6    
 decide> The unconnected minima in the chain and their distances are:
    37        8.49    38    47        0.61    45    43        6.86    11 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 38_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3547 Dev= 1.16% S= 8.97 time= 0.20
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.58

 tryconnect> 70-iteration DNEB run for minima 45_U and 47_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0040 Dev= 0.06% S= 0.61 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.56

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     954 steps. Energy=    -387.2166858       time=       2.18
 Minus side of path:                     901 steps. Energy=    -387.2203353       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2166858 0.64696E-02     -387.2102162 0.10119E-01     -387.2203353   0.631   0.614  13.669  10.608
        Known (#47)                                             Known (#45)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 11_S and 43_U using 15 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.0022 Dev= 3.68% S= 7.13 time= 10.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.76

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     995 steps. Energy=    -386.4682863       time=       2.31
 Minus side of path:                     807 steps. Energy=    -386.3906059       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4682863 0.77959E-01     -386.3903269 0.27897E-03     -386.3906059   6.890   6.862   2.200  65.908
        Known (#43)                                             Known (#11)
 Unconnected minimum 43 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 47 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     771.60    
 decide> The unconnected minima in the chain and their distances are:
    40        7.28    17 
 

 tryconnect> 560-iteration DNEB run for minima 17_S and 40_F using 16 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 560 RMS= 0.0675 Dev= 3.35% S= 10.45 time= 12.00
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=   6.65

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     950 steps. Energy=    -393.7841377       time=       2.18
 Minus side of path:                     943 steps. Energy=    -394.7148112       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7841377  2.3340         -391.4501869  3.2646         -394.7148112   5.971   5.253  35.532   4.081
        *NEW* (Placed in 48)                                    Known (#17)
 Unconnected minimum 48 found its way to S set.

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     935 steps. Energy=    -391.3072276       time=       2.13
 Minus side of path:                     965 steps. Energy=    -393.7094957       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3072276 0.91384         -390.3933858  3.3161         -393.7094957   8.980   7.921  27.732   5.229
        Known (#40)                                             *NEW* (Placed in 49)
 Unconnected minimum 49 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 49 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     96.854    
 decide> The unconnected minima in the chain and their distances are:
    40        4.59    48 
 

 tryconnect> 70-iteration DNEB run for minima 40_F and 48_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2200 Dev= 1.19% S= 4.87 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        249
 DNEB run yielded 1 true transition state(s) time=  19.67

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                    1011 steps. Energy=    -391.3072276       time=       2.42
 Minus side of path:                     927 steps. Energy=    -386.5176945       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3072276  7.6501         -383.6571709  2.8605         -386.5176945  31.621  26.924   7.398  19.600
        Known (#40)                                             *NEW* (Placed in 50)
 Unconnected minimum 50 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 50 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     193.71    
 decide> The unconnected minima in the chain and their distances are:
    40        4.59    48 
 

 tryconnect> 350-iteration DNEB run for minima 40_F and 48_S using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 350 RMS= 0.1161 Dev= 7.40% S= 7.93 time= 4.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.35
 isnewts> transition state is the same as number       49 energy=     -390.3933858055
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 51 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     939 steps. Energy=    -391.3072276       time=       2.14
 Minus side of path:                     977 steps. Energy=    -393.7094957       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3072276 0.91384         -390.3933858  3.3161         -393.7094957   8.979   7.919  27.822   5.212
        Known (#40)                                             Known (#49)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 50 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     215.19    
 decide> The unconnected minima in the chain and their distances are:
    37        5.99    48 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 48_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3101 Dev= 1.70% S= 6.23 time= 0.20
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 50 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     290.56    
 decide> The unconnected minima in the chain and their distances are:
    40        4.59    48 
 

 tryconnect> 665-iteration DNEB run for minima 40_F and 48_S using 19 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 665 RMS= 1.3863 Dev= 4.55% S= 6.37 time= 16.97
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.82
 isnewts> transition state is the same as number       49 energy=     -390.3933858049
 tryconnect> Will not repeat search for TS      1 same as TS     49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 50 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     430.37    
 decide> The unconnected minima in the chain and their distances are:
    37        5.99    48 
 

 tryconnect> 455-iteration DNEB run for minima 37_F and 48_S using 13 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 455 RMS= 0.0712 Dev= 5.86% S= 9.03 time= 7.96
 Following    2 images are candidates for TS:    3   11  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   6.18

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     924 steps. Energy=    -391.9985876       time=       2.09
 Minus side of path:                     933 steps. Energy=    -394.3973454       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985876 0.91514         -391.0834489  3.3139         -394.3973454   8.983   7.919  27.911   5.195
        Known (#37)                                             *NEW* (Placed in 51)
 Unconnected minimum 51 found its way to F set.

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     930 steps. Energy=    -393.7841377       time=       2.11
 Minus side of path:                     950 steps. Energy=    -394.4562976       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7841377 0.27908         -393.5050624 0.95124         -394.4562976   4.242   4.081  10.084  14.380
        Known (#48)                                             *NEW* (Placed in 52)
 Unconnected minimum 52 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 52 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     101.61    
 decide> The unconnected minima in the chain and their distances are:
    37        4.67    52 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 52_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2443 Dev= 2.09% S= 4.93 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   5.71

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     904 steps. Energy=    -390.8003177       time=       2.06
 Minus side of path:                     908 steps. Energy=    -391.9985876       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8003177 0.39333         -390.4069906  1.5916         -391.9985876  18.274  17.910   8.977  16.152
        *NEW* (Placed in 53)                                    Known (#37)
 Unconnected minimum 53 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 53 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     203.23    
 decide> The unconnected minima in the chain and their distances are:
    37        4.67    52 
 

 tryconnect> 350-iteration DNEB run for minima 37_F and 52_S using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 350 RMS= 0.0591 Dev= 4.45% S= 8.28 time= 4.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.44
 isnewts> transition state is the same as number       52 energy=     -391.0834488987
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 55 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     937 steps. Energy=    -391.9985876       time=       2.15
 Minus side of path:                     936 steps. Energy=    -394.3973454       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985876 0.91514         -391.0834489  3.3139         -394.3973454   8.983   7.921  27.834   5.209
        Known (#37)                                             Known (#51)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 53 minima and 55 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     249.87    
 decide> The unconnected minima in the chain and their distances are:
    40        6.30    52 
 

 tryconnect> 70-iteration DNEB run for minima 40_F and 52_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5464 Dev= 0.96% S= 6.58 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.32
 isnewts> transition state is the same as number       34 energy=     -391.0418140901
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 56 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     925 steps. Energy=    -391.3072276       time=       2.10
 Minus side of path:                     919 steps. Energy=    -391.9985876       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3072276 0.26541         -391.0418141 0.95677         -391.9985876   4.173   4.022  10.437  13.893
        Known (#40)                                             Known (#37)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 53 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     304.84    
 decide> The unconnected minima in the chain and their distances are:
    37        4.67    52 
 

 tryconnect> 700-iteration DNEB run for minima 37_F and 52_S using 20 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 700 RMS= 0.1002 Dev= 6.51% S= 7.68 time= 18.86
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.44
 isnewts> transition state is the same as number       52 energy=     -391.0834488990
 tryconnect> Will not repeat search for TS      1 same as TS     52
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 53 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     499.74    
 decide> The unconnected minima in the chain and their distances are:
    40        6.30    52 
 

 tryconnect> 490-iteration DNEB run for minima 40_F and 52_S using 14 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 490 RMS= 0.0503 Dev= 2.84% S= 8.50 time= 9.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.69
 isnewts> transition state is the same as number       49 energy=     -390.3933858055
 tryconnect> Will not repeat search for TS      1 same as TS     49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 53 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     645.56    
 decide> The unconnected minima in the chain and their distances are:
    37        5.99    48 
 

 tryconnect> 805-iteration DNEB run for minima 37_F and 48_S using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.2687 Dev= 4.79% S= 9.57 time= 24.85
 Following    2 images are candidates for TS:    5   20  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   6.15
 isnewts> transition state is the same as number       52 energy=     -391.0834488989
 tryconnect> Will not repeat search for TS      1 same as TS     52
 isnewts> transition state is the same as number       53 energy=     -393.5050624335
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 57 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     948 steps. Energy=    -393.7841377       time=       2.18
 Minus side of path:                     958 steps. Energy=    -394.4562976       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7841377 0.27908         -393.5050624 0.95124         -394.4562976   4.242   4.081  10.082  14.382
        Known (#48)                                             Known (#52)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 53 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     749.61    
 decide> The unconnected minima in the chain and their distances are:
    40        6.30    52 
 

 tryconnect> 805-iteration DNEB run for minima 40_F and 52_S using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.3012 Dev= 6.71% S= 9.71 time= 24.86
 Following    2 images are candidates for TS:    5   14  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   6.56
 isnewts> transition state is the same as number       49 energy=     -390.3933858055
 tryconnect> Will not repeat search for TS      1 same as TS     49
 isnewts> transition state is the same as number       53 energy=     -393.5050624335
 tryconnect> Will not repeat search for TS      2 same as TS     53
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 53 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     789.71    
 decide> The unconnected minima in the chain and their distances are:
    40        7.34    38 
 

 tryconnect> 560-iteration DNEB run for minima 38_S and 40_F using 16 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 560 RMS= 0.0557 Dev= 4.40% S= 10.88 time= 12.03
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   6.26
 isnewts> transition state is the same as number       48 energy=     -391.4501869187
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       49 energy=     -390.3933858048
 tryconnect> Will not repeat search for TS      2 same as TS     49

 >>>>>  Path run for ts 58 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     914 steps. Energy=    -394.7148112       time=       2.04
 Minus side of path:                     977 steps. Energy=    -393.7841377       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7148112  3.2646         -391.4501869  2.3340         -393.7841377   6.002   5.297  32.391   4.477
        Known (#17)                                             Known (#48)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 53 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     1157.4    
 decide> The unconnected minima in the chain and their distances are:
    40        7.28    17 
 

 tryconnect> 805-iteration DNEB run for minima 17_S and 40_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 805 RMS= 0.1416 Dev= 8.36% S= 11.81 time= 24.79
 Following    2 images are candidates for TS:    8   20  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   6.38
 isnewts> transition state is the same as number       48 energy=     -391.4501869186
 tryconnect> Will not repeat search for TS      1 same as TS     48
 isnewts> transition state is the same as number       49 energy=     -390.3933858055
 tryconnect> Will not repeat search for TS      2 same as TS     49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 53 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     1184.6    
 decide> The unconnected minima in the chain and their distances are:
    40        7.34    38 
 

 tryconnect> 805-iteration DNEB run for minima 38_S and 40_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1378 Dev= 7.27% S= 12.00 time= 24.74
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   5.99
 isnewts> transition state is the same as number       48 energy=     -391.4501869182
 tryconnect> Will not repeat search for TS      1 same as TS     48
 isnewts> transition state is the same as number       49 energy=     -390.3933858055
 tryconnect> Will not repeat search for TS      2 same as TS     49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 53 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      1 missing connections, weight=     1195.4    
 decide> The unconnected minima in the chain and their distances are:
    37        8.42    17 
 

 tryconnect> 665-iteration DNEB run for minima 17_S and 37_F using 19 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 665 RMS= 0.0768 Dev= 2.29% S= 13.21 time= 16.96
 Following    3 images are candidates for TS:    2    9   17  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         30
 DNEB run yielded 3 true transition state(s) time=   9.40
 isnewts> transition state is the same as number       52 energy=     -391.0834488988
 tryconnect> Will not repeat search for TS      3 same as TS     52

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     947 steps. Energy=    -394.7148112       time=       2.16
 Minus side of path:                     967 steps. Energy=    -395.3890815       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7148112 0.27777         -394.4370430 0.95204         -395.3890815   4.260   4.107  10.131  14.313
        Known (#17)                                             *NEW* (Placed in 54)
 Unconnected minimum 54 found its way to S set.

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                     941 steps. Energy=    -394.4562976       time=       2.15
 Minus side of path:                     960 steps. Energy=    -395.3890815       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4562976  2.3298         -392.1265305  3.2626         -395.3890815   5.954   5.254  35.732   4.058
        Known (#52)                                             Known (#54)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 54 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     385.18    
 decide> The unconnected minima in the chain and their distances are:
    37        7.28    54 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 54_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6877 Dev= 1.36% S= 7.77 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                     917 steps. Energy=    -392.9355876       time=       2.06
 Minus side of path:                     938 steps. Energy=    -391.9985876       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9355876  3.2633         -389.6722914  2.3263         -391.9985876   5.947   5.249  35.680   4.064
        *NEW* (Placed in 55)                                    Known (#37)
 Unconnected minimum 55 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 55 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     101.56    
 decide> The unconnected minima in the chain and their distances are:
    55        4.67    54 
 

 tryconnect> 70-iteration DNEB run for minima 54_S and 55_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2515 Dev= 1.48% S= 4.95 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   5.26

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                     917 steps. Energy=    -392.9355876       time=       2.06
 Minus side of path:                     914 steps. Energy=    -391.9519897       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9355876  1.3798         -391.5557830 0.39621         -391.9519897  18.069  17.719   9.258  15.663
        Known (#55)                                             *NEW* (Placed in 56)
 Unconnected minimum 56 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 56 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     203.13    
 decide> The unconnected minima in the chain and their distances are:
    55        4.67    54 
 

 tryconnect> 350-iteration DNEB run for minima 54_S and 55_F using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 350 RMS= 0.0668 Dev= 3.50% S= 7.50 time= 4.70
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.46

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                     927 steps. Energy=    -392.9355876       time=       2.10
 Minus side of path:                     948 steps. Energy=    -395.3370185       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9355876 0.91498         -392.0206060  3.3164         -395.3370185   8.986   7.920  27.923   5.193
        Known (#55)                                             *NEW* (Placed in 57)
 Unconnected minimum 57 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 57 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      1 missing connections, weight=     220.93    
 decide> The unconnected minima in the chain and their distances are:
    55        6.05    17 
 

 tryconnect> 70-iteration DNEB run for minima 17_S and 55_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3003 Dev= 1.74% S= 6.34 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                     945 steps. Energy=    -392.2438543       time=       2.16
 Minus side of path:                     941 steps. Energy=    -392.9355876       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2438543 0.26595         -391.9778995 0.95769         -392.9355876   4.220   4.074  10.347  14.013
        *NEW* (Placed in 58)                                    Known (#55)
 Unconnected minimum 58 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 58 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     97.140    
 decide> The unconnected minima in the chain and their distances are:
    58        4.60    17 
 

 tryconnect> 70-iteration DNEB run for minima 17_S and 58_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4562 Dev= 2.33% S= 4.86 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                     958 steps. Energy=    -394.6492917       time=       2.21
 Minus side of path:                     933 steps. Energy=    -392.2438543       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6492917  3.3190         -391.3302926 0.91356         -392.2438543   8.985   7.918  27.908   5.196
        *NEW* (Placed in 59)                                    Known (#58)
 Unconnected minimum 59 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 59 minima and 65 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     102.05    
 decide> The unconnected minima in the chain and their distances are:
    58        4.67    38 
 

 tryconnect> 70-iteration DNEB run for minima 38_S and 58_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2641 Dev= 1.57% S= 4.89 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.07
 isnewts> transition state is the same as number       65 energy=     -391.3302926098
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 66 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     942 steps. Energy=    -394.6492917       time=       2.15
 Minus side of path:                     935 steps. Energy=    -392.2438543       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6492917  3.3190         -391.3302926 0.91356         -392.2438543   8.986   7.920  27.849   5.207
        Known (#59)                                             Known (#58)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 59 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     194.28    
 decide> The unconnected minima in the chain and their distances are:
    58        4.60    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 58_F using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 350 RMS= 0.0461 Dev= 5.19% S= 7.84 time= 4.69
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.48
 isnewts> transition state is the same as number       65 energy=     -391.3302926098
 tryconnect> Will not repeat search for TS      1 same as TS     65
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 59 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     204.10    
 decide> The unconnected minima in the chain and their distances are:
    58        4.67    38 
 

 tryconnect> 350-iteration DNEB run for minima 38_S and 58_F using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 350 RMS= 0.0522 Dev= 5.81% S= 7.52 time= 4.69
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.49
 isnewts> transition state is the same as number       65 energy=     -391.3302926097
 tryconnect> Will not repeat search for TS      1 same as TS     65
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 59 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     230.32    
 decide> The unconnected minima in the chain and their distances are:
    55        6.13    38 
 

 tryconnect> 70-iteration DNEB run for minima 38_S and 55_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2633 Dev= 1.53% S= 6.40 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                     919 steps. Energy=    -392.9355876       time=       2.07
 Minus side of path:                     938 steps. Energy=    -392.8306441       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9355876 0.11814         -392.8174502 0.13194E-01     -392.8306441   1.073   1.070  39.725   3.650
        Known (#55)                                             *NEW* (Placed in 60)
 Unconnected minimum 60 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 60 minima and 67 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     113.63    
 decide> The unconnected minima in the chain and their distances are:
    60        4.84    54 
 

 tryconnect> 70-iteration DNEB run for minima 54_S and 60_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1944 Dev= 1.55% S= 5.10 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.94
 isnewts> transition state is the same as number       67 energy=     -392.8174502495
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 68 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     930 steps. Energy=    -392.9355876       time=       2.11
 Minus side of path:                     930 steps. Energy=    -392.8306441       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9355876 0.11814         -392.8174502 0.13194E-01     -392.8306441   1.073   1.070  39.710   3.652
        Known (#55)                                             Known (#60)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 60 minima and 68 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     218.91    
 decide> The unconnected minima in the chain and their distances are:
    60        6.03    38 
 

 tryconnect> 70-iteration DNEB run for minima 38_S and 60_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2660 Dev= 1.08% S= 6.28 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.33
 isnewts> transition state is the same as number       67 energy=     -392.8174502491
 tryconnect> Will not repeat search for TS      1 same as TS     67
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 60 minima and 68 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     227.26    
 decide> The unconnected minima in the chain and their distances are:
    60        4.84    54 
 

 tryconnect> 385-iteration DNEB run for minima 54_S and 60_F using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 385 RMS= 0.0736 Dev= 4.81% S= 8.86 time= 5.69
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.32
 isnewts> transition state is the same as number       63 energy=     -392.0206060284
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 69 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     933 steps. Energy=    -392.9355876       time=       2.12
 Minus side of path:                     935 steps. Energy=    -395.3370185       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9355876 0.91498         -392.0206060  3.3164         -395.3370185   8.987   7.921  27.846   5.207
        Known (#55)                                             Known (#57)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 60 minima and 69 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     231.74    
 decide> The unconnected minima in the chain and their distances are:
    60        6.14    17 
 

 tryconnect> 70-iteration DNEB run for minima 17_S and 60_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.3352 Dev= 1.38% S= 6.58 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.55
 isnewts> transition state is the same as number       67 energy=     -392.8174502495
 tryconnect> Will not repeat search for TS      1 same as TS     67
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 60 minima and 69 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     250.38    
 decide> The unconnected minima in the chain and their distances are:
    58        6.30    54 
 

 tryconnect> 70-iteration DNEB run for minima 54_S and 58_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2702 Dev= 0.81% S= 6.56 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.22
 isnewts> transition state is the same as number       64 energy=     -391.9778995130
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 70 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     954 steps. Energy=    -392.2438543       time=       2.19
 Minus side of path:                     938 steps. Energy=    -392.9355876       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2438543 0.26595         -391.9778995 0.95769         -392.9355876   4.220   4.074  10.349  14.011
        Known (#58)                                             Known (#55)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 60 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     291.42    
 decide> The unconnected minima in the chain and their distances are:
    58        4.60    17 
 

 tryconnect> 665-iteration DNEB run for minima 17_S and 58_F using 19 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 665 RMS= 0.2025 Dev= 1.37% S= 5.70 time= 16.85
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.65
 isnewts> transition state is the same as number       65 energy=     -391.3302926097
 tryconnect> Will not repeat search for TS      1 same as TS     65
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 60 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      1 missing connections, weight=     295.60    
 decide> The unconnected minima in the chain and their distances are:
    58        6.66    48 
 

 tryconnect> 70-iteration DNEB run for minima 48_S and 58_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3437 Dev= 1.44% S= 7.15 time= 0.20
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.79
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 60 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      1 missing connections, weight=     304.69    
 decide> The unconnected minima in the chain and their distances are:
    55        4.67    54 
 

 tryconnect> 700-iteration DNEB run for minima 54_S and 55_F using 20 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 700 RMS= 0.7558 Dev= 3.78% S= 6.04 time= 18.74
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.74
 isnewts> transition state is the same as number       63 energy=     -392.0206060286
 tryconnect> Will not repeat search for TS      1 same as TS     63
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              1599.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            572735 time=         746.11 %= 46.7
 OPTIM> # of energy+gradient+Hessian calls=      8718 time=          37.30 %=  2.3
